Electronic and optical properties of CH3NH3Pb1-xAgxI3 from the first-principles calculations

doi:10.1063/1.5022343

	Electronic and optical properties of CH3NH3Pb1-xAgxI3 from the first-principles calculations
	Si, Fengjuan 2; Tang, Fuling 1,2; Xue, Hongtao 2; Luise Liu, Jingbo 1
刊名	Journal of Renewable and Sustainable Energy
	2018-05-01
卷号	10 期号:3
关键词	Calculations Electronic properties Energy gap Optical band gaps Valence bands Doping concentration Electronic and optical properties First-principles calculation Formation energies High-frequency dielectrics Optical and electronic properties P-type conductive Sustainable energy
ISSN号	1941-7012
DOI	10.1063/1.5022343
英文摘要	The optical and electronic properties of CH3NH3Pb1-xAgxI3 (MAPb1-xAgxI3) (x = 0, 0.025, 0.050, 0.075, 0.100) are researched using first-principles calculations. The formation energy of the system increases with the increase in the doping concentration. When the doping concentration reaches 5%, it can be easily found that the valence band shifts toward high energy levels and the Fermi energy enters the valence band, and this indicates that MAPb0.95Ag0.05I3 has a p-type conductive behavior. The optical band gap of MAPbI3 is about 1.56 eV and the optical band gap increase of MAPb1-xAgxI3 is about 3.11 eV with Ag doping concentrations from 5% to 30%. The high-frequency dielectric constant of MAPbI3 is 7.19. © 2018 Author(s).
WOS研究方向	Science & Technology - Other Topics ; Energy & Fuels
语种	英语
出版者	American Institute of Physics Inc.
WOS记录号	WOS:000437280300012
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/150559]
专题	材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
作者单位	1.Department of Chemistry, Texas A and M University, 700 Univ Blvd, Kingsville; TX; 78363, United States 2.Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou; 730050, China;
推荐引用方式 GB/T 7714	Si, Fengjuan,Tang, Fuling,Xue, Hongtao,et al. Electronic and optical properties of CH3NH3Pb1-xAgxI3 from the first-principles calculations[J]. Journal of Renewable and Sustainable Energy,2018,10(3).
APA	Si, Fengjuan,Tang, Fuling,Xue, Hongtao,&Luise Liu, Jingbo.(2018).Electronic and optical properties of CH3NH3Pb1-xAgxI3 from the first-principles calculations.Journal of Renewable and Sustainable Energy,10(3).
MLA	Si, Fengjuan,et al."Electronic and optical properties of CH3NH3Pb1-xAgxI3 from the first-principles calculations".Journal of Renewable and Sustainable Energy 10.3(2018).